MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03084008

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(CC(=O)NCCC12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C

InChI:

InChI=1/C21H29NO2/c1-15-2-4-19(5-3-15)24-14-20(23)22-7-6-21-11-16-8-17(12-21)10-18(9-16)13-21/h2-5,16-18H,6-14H2,1H3,(H,22,23)/t16-,17+,18-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.432 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -6.94159	SlogP: 4.09652	Reactive groups: 0

Topological Properties
Globularity: 0.0342296	Sterimol/B1: 3.33749	Sterimol/B2: 3.62217	Sterimol/B3: 3.62774
Sterimol/B4: 4.54695	Sterimol/L: 19.8376

Surface and Volume Properties
Accessible surface: 621.025	Positive charged surface: 444.285	Negative charged surface: 176.741	Volume: 340
Hydrophobic surface: 557.406	Hydrophilic surface: 63.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.